[4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen

C18H28N4O4 — CID 158025102

IUPAC[4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen
SMILESNC(N)=NCC1CCC(C(=O)Oc2ccc(CCC(=O)NO)cc2)CC1.[H][H]
InChIInChI=1S/C18H26N4O4.H2/c19-18(20)21-11-13-1-6-14(7-2-13)17(24)26-15-8-3-12(4-9-15)5-10-16(23)22-25;/h3-4,8-9,13-14,25H,1-2,5-7,10-11H2,(H,22,23)(H4,19,20,21);1H
InChIKeyFGNAPMKIAFVFSL-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.36
Rot. Bonds7

About [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen

[4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen (PubChem CID 158025102) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name[4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen
PubChem CID158025102
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name[4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen
SMILESNC(N)=NCC1CCC(C(=O)Oc2ccc(CCC(=O)NO)cc2)CC1.[H][H]
InChIInChI=1S/C18H26N4O4.H2/c19-18(20)21-11-13-1-6-14(7-2-13)17(24)26-15-8-3-12(4-9-15)5-10-16(23)22-25;/h3-4,8-9,13-14,25H,1-2,5-7,10-11H2,(H,22,23)(H4,19,20,21);1H
InChIKeyFGNAPMKIAFVFSL-UHFFFAOYSA-N
XLogP1.36
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 67635943
ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
CID 15549899
pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 70552227
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 175944864
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149
4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid
CID 20745105
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159835979
3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride
CID 20745116
(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 15581523

Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen?
The IUPAC name of [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen (CID 158025102) is [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen.
What is the SMILES notation for [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen?
The canonical SMILES for [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen is NC(N)=NCC1CCC(C(=O)Oc2ccc(CCC(=O)NO)cc2)CC1.[H][H].
What is the InChIKey of [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen?
The InChIKey is FGNAPMKIAFVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.H2/c19-18(20)21-11-13-1-6-14(7-2-13)17(24)26-15-8-3-12(4-9-15)5-10-16(23)22-25;/h3-4,8-9,13-14,25H,1-2,5-7,10-11H2,(H,22,23)(H4,19,20,21);1H.
What are the key properties of [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen?
[4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen has a molecular weight of 364.45 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxyamino)-3-oxopropyl]phenyl] 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 158025102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).